2-(4-benzylmorpholin-2-yl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 409673
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(cc(=O)[nH]1)C1CCNCC1)C1CN(Cc2ccccc2)CCO1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCNCC1)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-19-12-17(16-6-8-21-9-7-16)22-20(23-19)18-14-24(10-11-26-18)13-15-4-2-1-3-5-15/h1-5,12,16,18,21H,6-11,13-14H2,(H,22,23,25)
• InChIKey: XIKNZFXZUGJBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylmorpholin-2-yl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-benzylmorpholin-2-yl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-benzylmorpholin-2-yl)-6-piperidin-4-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.912117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.318015
• LogD (pH = 7.4): -1.3281474
• Log P: 0.14930539
• Molar Refractivity: 102.256 cm^3
• Polarizability: 39.36076 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.28
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4